2,5-dichloro-4-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 79143
• Molecular Formular: C10H8Cl2N2
• Molecular Mass: 227.08992
• Monoisotopic Mass: 226.00645363
• SMILES: n1(c2c(cc(c(c2)Cl)N)Cl)cccc1
• Canonical SMILES: Clc1cc(N)c(cc1n1cccc1)Cl
• InChI: InChI=1S/C10H8Cl2N2/c11-7-6-10(8(12)5-9(7)13)14-3-1-2-4-14/h1-6H,13H2
• InChIKey: YAAHFPXQFRBNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 2,5-dichloro-4-(pyrrol-1-yl)aniline
• Synonyms: 2,5-Dichloro-4-(1H-pyrrol-1-yl)aniline

Database IDs

• CAS Number: 175135-55-4
• MDL Number: MFCD00067794
• PubChem SID: 162043906
• PubChem CID: 2774742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8117032
• LogD (pH = 7.4): 2.8145635
• Log P: 2.8146
• Molar Refractivity: 70.1204 cm^3
• Polarizability: 23.18934 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant